GENERAL INFO

Title: 000092840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.987496478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 -2.3096 0.5542 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5248 -66.4498 -71.5407 -3.5035 4.4880 -2.3607

JOB |

Energies

Energy Value Units
SCF Done: -537.987497819 Eh
Zero-point correction 0.198338 Eh
Thermal correction to Energy 0.208390 Eh
Thermal correction to Enthalpy 0.209334 Eh
Thermal correction to Gibbs Free Energy 0.161550 Eh
Sum of electronic and zero-point Energies -537.789159 Eh
Sum of electronic and thermal Energies -537.779108 Eh
Sum of electronic and thermal Enthalpies -537.778164 Eh
Sum of electronic and thermal Free Energies -537.825948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5116 2.3216 -0.5087 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3107 -66.4043 -71.6865 3.2851 -4.3353 -2.2259

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